MMsINC Database Search


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MMsINC code: MMs01377607

Type: Neutral
Formula: C₁₆H₁₅BrN₂O₃

SMILES:

Brc1ccccc1C(=O)Nc1cc(NC(=O)C)ccc1OC

InChI:

InChI=1/C16H15BrN2O3/c1-10(20)18-11-7-8-15(22-2)14(9-11)19-16(21)12-5-3-4-6-13(12)17/h3-9H,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.613 kcal/mol

Physical Properties
Molecular Weight: 363.211 g/mol	logS: -4.70509	SlogP: 3.6684	Reactive groups: 0

Topological Properties
Globularity: 0.0240401	Sterimol/B1: 2.63351	Sterimol/B2: 2.94268	Sterimol/B3: 3.18506
Sterimol/B4: 9.13948	Sterimol/L: 16.3564

Surface and Volume Properties
Accessible surface: 569.064	Positive charged surface: 322.323	Negative charged surface: 246.741	Volume: 298.125
Hydrophobic surface: 489.44	Hydrophilic surface: 79.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.